bis[4-(2-methylbutan-2-yl)phenyl]iodanium;cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;octakis(triphenylsulfanium)

C216H192IN10O19S8+ — CID 158449948

About bis[4-(2-methylbutan-2-yl)phenyl]iodanium;cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;octakis(triphenylsulfanium)

bis[4-(2-methylbutan-2-yl)phenyl]iodanium;cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;octakis(triphenylsulfanium) (PubChem CID 158449948) has the molecular formula C216H192IN10O19S8+ and a molecular weight of 3615.40 g/mol. Its IUPAC name is bis[4-(2-methylbutan-2-yl)phenyl]iodanium;cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;octakis(triphenylsulfanium).

Molecular Properties

• Compound Name: bis[4-(2-methylbutan-2-yl)phenyl]iodanium;cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;octakis(triphenylsulfanium)
• PubChem CID: 158449948
• Molecular Formula: C216H192IN10O19S8+
• Molecular Weight: 3615.40 g/mol
• Exact Mass: 3612.12
• IUPAC Name: bis[4-(2-methylbutan-2-yl)phenyl]iodanium;cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;octakis(triphenylsulfanium)
• SMILES: CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.O=C(O)c1cncnc1.O=C([O-])C1=CC=CC1.O=C([O-])C1=CCC=C1.O=C([O-])C1CCNCC1.O=C([O-])c1ccc[nH]c1=O.O=C([O-])c1ccccn1.O=C([O-])c1cccnc1.O=C([O-])c1ccn[nH]1.O=C([O-])c1cnccn1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C22H30I.8C18H15S.C6H5NO3.C6H11NO2.2C6H5NO2.2C6H6O2.2C5H4N2O2.C4H4N2O2/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;8*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-5-4(6(9)10)2-1-3-7-5;8-6(9)5-1-3-7-4-2-5;8-6(9)5-2-1-3-7-4-5;8-6(9)5-3-1-2-4-7-5;2*7-6(8)5-3-1-2-4-5;8-5(9)4-1-6-3-7-2-4;8-5(9)4-3-6-1-2-7-4;7-4(8)3-1-2-5-6-3/h9-16H,7-8H2,1-6H3;8*1-15H;1-3H,(H,7,8)(H,9,10);5,7H,1-4H2,(H,8,9);2*1-4H,(H,8,9);1,3-4H,2H2,(H,7,8);1-3H,4H2,(H,7,8);2*1-3H,(H,8,9);1-2H,(H,5,6)(H,7,8)/q9*+1;;;;;;;;;/p-8
• InChIKey: HDVXOVYFXJACFZ-UHFFFAOYSA-F
• XLogP: 34.84
• TPSA: 509.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 39
• Heavy Atoms: 254
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3615.40
LogP ≤ 5	34.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;octakis(triphenylsulfanium)?

The IUPAC name of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;octakis(triphenylsulfanium) (CID 158449948) is bis[4-(2-methylbutan-2-yl)phenyl]iodanium;cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;octakis(triphenylsulfanium).

What is the SMILES notation for bis[4-(2-methylbutan-2-yl)phenyl]iodanium;cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;octakis(triphenylsulfanium)?

The canonical SMILES for bis[4-(2-methylbutan-2-yl)phenyl]iodanium;cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;octakis(triphenylsulfanium) is CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.O=C(O)c1cncnc1.O=C([O-])C1=CC=CC1.O=C([O-])C1=CCC=C1.O=C([O-])C1CCNCC1.O=C([O-])c1ccc[nH]c1=O.O=C([O-])c1ccccn1.O=C([O-])c1cccnc1.O=C([O-])c1ccn[nH]1.O=C([O-])c1cnccn1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;octakis(triphenylsulfanium)?

The InChIKey is HDVXOVYFXJACFZ-UHFFFAOYSA-F. The full InChI is InChI=1S/C22H30I.8C18H15S.C6H5NO3.C6H11NO2.2C6H5NO2.2C6H6O2.2C5H4N2O2.C4H4N2O2/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;8*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-5-4(6(9)10)2-1-3-7-5;8-6(9)5-1-3-7-4-2-5;8-6(9)5-2-1-3-7-4-5;8-6(9)5-3-1-2-4-7-5;2*7-6(8)5-3-1-2-4-5;8-5(9)4-1-6-3-7-2-4;8-5(9)4-3-6-1-2-7-4;7-4(8)3-1-2-5-6-3/h9-16H,7-8H2,1-6H3;8*1-15H;1-3H,(H,7,8)(H,9,10);5,7H,1-4H2,(H,8,9);2*1-4H,(H,8,9);1,3-4H,2H2,(H,7,8);1-3H,4H2,(H,7,8);2*1-3H,(H,8,9);1-2H,(H,5,6)(H,7,8)/q9*+1;;;;;;;;;/p-8.

What are the key properties of bis[4-(2-methylbutan-2-yl)phenyl]iodanium;cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;octakis(triphenylsulfanium)?

bis[4-(2-methylbutan-2-yl)phenyl]iodanium;cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;octakis(triphenylsulfanium) has a molecular weight of 3615.40 g/mol, XLogP of 34.84, 39 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-(2-methylbutan-2-yl)phenyl]iodanium;cyclopenta-1,3-diene-1-carboxylate;cyclopenta-1,4-diene-1-carboxylate;2-oxo-1H-pyridine-3-carboxylate;piperidine-4-carboxylate;pyrazine-2-carboxylate;1H-pyrazole-5-carboxylate;pyridine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;octakis(triphenylsulfanium) is sourced from PubChem (CID 158449948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).